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Firefly Luciferin
CAS: 2591-17-5 | C11H8N2O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2591-17-5
Molecular Formula:
C11H8N2O3S2
Molecular Mass:
280.33 g/mol
Names and Synonyms:
Firefly Luciferin
4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (4S)-
2-Thiazoline-4-carboxylic acid, 2-(6-hydroxy-2-benzothiazolyl)-, (-)-
4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (S)-
(4S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid
Luciferin (firefly)
Luciferin
Firefly luciferin
D-(-)-Luciferin
D-Luciferin
(S)-Luciferin (firefly)
Beetle luciferin
BrightGlo
(4S)-2-(6-Hydroxybenzothiazol-2-yl)-4,5-dihydrothiazole-4-carboxylic acid
BriteLite substrate
(4S)-2-(6-Hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1
InChI:
InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.33 g/mol | CAS Common Chemistry |
| 280.33000000000004 g/mol | RDKit | |
| 279.99763411600003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Firefly_luciferin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1N=C(SC1)C2=NC=3C=CC(O)=CC3S2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BJGNCJDXODQBOB-SSDOTTSWSA-N | CAS Common Chemistry |
| Name | Firefly luciferin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| LogP | 1.9485 | RDKit |
| Molar Refractivity | 71.7036 | RDKit |
